Li4Ti3Cr3(WO8)2

High-Entropy Materials HEA

MP-ID: mp-754340 · Space group: Cm (#8)

Materials Project API

Basic Information

Formula

Li4Ti3Cr3(WO8)2

MP-ID

mp-754340

Elements

Sites

Density

5.1965

g/cm³

Volume

303.90

Å³

Cell a

5.9745

Cell b

5.9745

Cell c

9.8428

α Angle

89.04

β Angle

89.04

γ Angle

59.90

Space Group

Point Group

Crystal System

Monoclinic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
17.13	5.1757	10.3	(1,1,-2,0)
17.16	5.1685	20.1	(1,0,-1,0)
18.03	4.9205	5.7	(0,0,0,2)
19.22	4.6177	49.0	(1,1,-2,1)
19.32	4.5941	96.3	(1,0,-1,1)
19.48	4.5578	100.0	(1,0,-1,-1)
19.53	4.5448	51.1	(1,1,-2,-1)
24.72	3.6010	13.9	(1,1,-2,2)
24.86	3.5811	30.6	(1,0,-1,2)
25.11	3.5468	26.0	(1,0,-1,-2)
25.21	3.5323	13.0	(1,1,-2,-2)
29.92	2.9868	27.2	(2,1,-3,0)
29.96	2.9827	13.6	(1,-1,0,0)
32.02	2.7952	19.4	(1,1,-2,3)
32.18	2.7818	34.7	(1,0,-1,3)
32.47	2.7576	33.7	(1,0,-1,-3)
32.60	2.7469	15.4	(1,1,-2,-3)
34.66	2.5879	8.5	(2,2,-4,0)
34.71	2.5843	15.9	(2,0,-2,0)
34.88	2.5724	47.9	(2,1,-3,2)
35.19	2.5507	46.8	(1,-1,0,2)
35.42	2.5345	46.1	(2,1,-3,-2)
35.70	2.5147	9.9	(2,2,-4,1)
35.84	2.5055	21.5	(2,0,-2,1)

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Energy Properties

Formation Energy/atom

-2.63984

eV/atom

Energy/atom

-8.54573

eV/atom

Energy above Hull

0.0410

eV/atom

Uncorrected Energy

-7.6220

eV/atom

Volume/atom

10.85

Å³

c/a Ratio

1.6475

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9804

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042710

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.2649

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.5164

J/mol·K

Ω Parameter

0.1653

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

43.332%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.9985

smaller = more stable mixing

VEC

3.929

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-50.987

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7859

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzith aaadyvtu

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754340

Reference Citation

The crystal structure and related material properties of Li4Ti3Cr3(WO8)2 were obtained from the Materials Project database (MP-ID: mp-754340, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Li4Ti3Cr3(WO8)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.97448424
_cell_length_b   5.97448424
_cell_length_c   9.84283077
_cell_angle_alpha   89.04222098
_cell_angle_beta   89.04222098
_cell_angle_gamma   59.89880975
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Li4Ti3Cr3(WO8)2
_chemical_formula_sum   'Li4 Ti3 Cr3 W2 O16'
_cell_volume   303.89735701
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Li  Li0  1  0.66477800  0.66477800  0.10302700  1.0
  Li  Li1  1  0.99884700  0.99884700  0.00791700  1.0
  Li  Li2  1  0.99665100  0.99665100  0.50547800  1.0
  Li  Li3  1  0.33349900  0.33349900  0.59950900  1.0
  Ti  Ti4  1  0.33755300  0.83539600  0.78458500  1.0
  Ti  Ti5  1  0.83539600  0.33755300  0.78458500  1.0
  Ti  Ti6  1  0.16906700  0.16906700  0.28576600  1.0
  Cr  Cr7  1  0.82981500  0.82981500  0.78830300  1.0
  Cr  Cr8  1  0.17113200  0.66071000  0.28675200  1.0
  Cr  Cr9  1  0.66071000  0.17113200  0.28675200  1.0
  W  W10  1  0.66866300  0.66866300  0.51178600  1.0
  W  W11  1  0.33632500  0.33632500  0.01457100  1.0
  O  O12  1  0.32588200  0.84082700  0.39711500  1.0
  O  O13  1  0.51882900  0.51882900  0.65911800  1.0
  O  O14  1  0.66143700  0.66143700  0.89469000  1.0
  O  O15  1  0.99934000  0.99934000  0.69003200  1.0
  O  O16  1  0.00400400  0.00400400  0.19159200  1.0
  O  O17  1  0.84082700  0.32588200  0.39711500  1.0
  O  O18  1  0.51693200  0.96334100  0.66235400  1.0
  O  O19  1  0.96334100  0.51693200  0.66235400  1.0
  O  O20  1  0.16299900  0.16299900  0.89505200  1.0
  O  O21  1  0.83620100  0.83620100  0.40133400  1.0
  O  O22  1  0.03876500  0.47890500  0.16080600  1.0
  O  O23  1  0.47890500  0.03876500  0.16080600  1.0
  O  O24  1  0.32684900  0.32684900  0.39308100  1.0
  O  O25  1  0.16303100  0.67512800  0.90199300  1.0
  O  O26  1  0.48314200  0.48314200  0.16376800  1.0
  O  O27  1  0.67512800  0.16303100  0.90199300  1.0

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